pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.61	IUPAC digitized pKa	0	-1	O=C(O)[C@H](S[C@@H](C(=O)O)c1ccccc1)c1ccccc1	O=C([O-])[C@H](S[C@@H](C(=O)O)c1ccccc1)c1ccccc1	mol12083	O=C(O)C(SC(C(=O)O)c1ccccc1)c1ccccc1
4.22	IUPAC digitized pKa	-1	-2	O=C([O-])[C@H](S[C@@H](C(=O)O)c1ccccc1)c1ccccc1	O=C([O-])[C@H](S[C@@H](C(=O)[O-])c1ccccc1)c1ccccc1	mol12083	O=C(O)C(SC(C(=O)O)c1ccccc1)c1ccccc1